Hostname: page-component-745bb68f8f-5r2nc Total loading time: 0 Render date: 2025-01-12T09:51:42.703Z Has data issue: false hasContentIssue false
  • English
  • Français

Probing Detonation Physics and Chemistry Using Molecular Dynamics and Quantum Chemistry Techniques

Published online by Cambridge University Press:  10 February 2011

M. D. Cook ,
J. Fellows  and
P. J. Haskins
M. D. Cook
Affiliation:
Defence Research Agency, Fort Halstead, Sevenoaks, Kent TN14 7BP, UK, [email protected]
J. Fellows
Affiliation:
Defence Research Agency, Fort Halstead, Sevenoaks, Kent TN14 7BP, UK, [email protected]
P. J. Haskins
Affiliation:
Defence Research Agency, Fort Halstead, Sevenoaks, Kent TN14 7BP, UK, [email protected]
Get access

Abstract

Modem quantum chemistry and molecular dynamics computer codes are powerful tools with which to study the physics and chemistry of energetic materials at the molecular level. Quantum chemistry calculations, on one or two energetic molecules, can give valuable information about the initial steps in their decomposition. Molecular dynamics calculations, even with empirical potentials, can yield important information about the physical processes involved in the initiation and growth of reaction of energetic materials. The combination of Molecular dynamics and quantum chemistry techniques offers the potential to probe energetic material reaction chemistry in real systems, in some detail, in the near future. Such an approach is vital if we are to be able to create new realistic macroscopic models within hydrocodes that can describe the initiation and growth of reaction in explosives. This paper gives an overview of the approach being adopted at DRA Fort Halstead to understanding energetic materials at the molecular level. In particular, the use of quantum chemistry and Molecular dynamics to help construct new macroscopic models will be discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 418: Symposium GG – Decomposition, Combustion, and Detonation Chemistry of Energetic Materials , 1995 , 267
Copyright
Copyright © Materials Research Society 1996

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Pangilinan, G. I., “Time -resolved Molecular Changes in Shocked Sensitized Nitromethane Undergoing Chemical Reactions”, in the Proceedings of the APS Topical Conference “Shock Compression of Condensed Matter” held in Seattle, Washington, July 1995.Google Scholar
2. Winey, J. M., Gupta, Y. M., “Time-Resolved Raman Spectroscopy to Examine the Shock-Induced Decomposition of Nitromethane”, in the Proceedings of the APS Topical Conference “Shock Compression of Condensed Matter” held in Seattle, Washington, July 1995.Google Scholar
3. Russell, T. P., Allen, T. M. and Gupta, Y. M.,”High-Pressure Time Resolved Optical spectroscopy of the Deflagration Chemistry of Energetic Materials in a High Pressure Anvil Cell”, in the Proceedings of the APS Topical Conference “Shock Compression of Condensed Matter” held in Seattle, Washington, July 1995.Google Scholar
4. White, C. T., “Atomistic Simulations as a Nanoscale Probe of Shock-Induced Chemistry”, in the Proceedings of the APS Topical Conference “Shock Compression of Condensed Matter” held in Seattle, Washington, July 1995.Google Scholar
5. Haskins, P. J. and Cook, M. D., “Molecular Dynamics Studies of Thermal and Shock Initiation in Energetic Materials”, in the Proceedings of the APS Topical Conference “Shock Compression of Condensed Matter” held in Seattle, Washington, July 1995.Google Scholar
6. Cook, M. D. & Haskins, P. J.,”Decomposition Mechanisms and Chemical Sensitisation in Nitro, Nitramine and Nitrate Explosives”., Proceedings of the Nineth Symposium (International) on Detonation, Portland, Oregon, 28 Aug - 1 Sept 1989, Vol II, 1027.Google Scholar
7. GAUSSIAN 92, Frisch, M. J., Head-Gordon, M., Trucks, G.W., Foresman, J. B., Schlegel, H. B., Raghavachari, K., Robb, M. A., Binkley, J. S., Gonzalez, C., Defrees, D. J., Fox, D. J., Whiteside, R. A., Seeger, R., Melius, C. F., Baker, J., Martin, R. L., Kahn, L. R., Stewart, J. J. P., Topiol, S., and Pople, J. A., Gaussian Inc., Pittsburgh, PA, 1992.Google Scholar
8. Haskins, P. J. Cook, M. D., “Molecular Dynamics Studies of Shock Initiation in a Model Energetic Material”, Proceedings of the joint International Association for Research and Advancement of High Pressure Science and Technology and American Physical Society Topical Group on Shock Compression of Condensed Matter Conference, held at Colorado Springs, Colorado, 28 June - 2 July 1993, p1341–1344.Google Scholar
9. Tang, P. K., “A Study of the Role of Homogeneous Process in Heterogeneous Explosives”, Proceedings of the Tenth International Detonation Symposium, Boston, Massachusetts, 12–16 July 1993.Google Scholar